A typical day for an analytical chemist often includes performing a variety of chemical analyses, including the development of methodologies and procedures to separate mixtures of compounds in reaction batches, the deconvolution of degradation products, and/or the validation of product specifications. The methodologies used to analyze and separate mixtures of chemical compounds generally involve various machine settings, detector settings, and materials suitable to perform the separation. Unfortunately, to determine an appropriate methodology to be utilized in separating one or more chemical compounds from a sample, the analytical chemist typically has to employ a time-consuming and costly trial and error process utilizing his or her own experience and training.
The results of the analytical chemist's method runs may be stored in, for example, a scientific data management system (SDMS), a laboratory information management system (LIMS), or in any of a variety of other databases or digital library systems. However, using existing systems, the analytical data is often stored in such a way that very few other analytical chemists, even within the same laboratory, are able to thereafter effectively reuse the methodologies from those historical experiments, procedures, and/or processes.
For example, when wanting to separate a molecule that an analytical chemist in a laboratory worked with several months prior, another analytical chemist within that laboratory will typically undertake another time-consuming and costly trial and error process to determine the appropriate machine settings, detector settings, and materials to perform the separation. Complicating matters is the fact that data from previous separation runs are normally stored on a variety of different machines used in the laboratory, making it more difficult to determine what separation methodologies were successfully employed in the past.
As such, needs exist for improved procedures for facilitating chemical analyses, such as the development of separation methodologies, the deconvolution of degradation products, and the validation of product specifications.